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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Surface forces (after rebasing #488)
#497
ilfreddy
opened
2 weeks ago
6
Atomic Zora Relativity
#496
moritzgubler
closed
2 weeks ago
2
Update to Catch 3
#495
susilehtola
opened
1 month ago
0
Add Hirshfeld charge analysis
#494
moritzgubler
closed
1 month ago
4
DeltaSCF calulations with exact exchange produce wrong results (MPI)
#493
msnik1999
opened
2 months ago
0
Output depending on print level fails with MPI
#492
msnik1999
opened
2 months ago
0
Kappa minus one
#491
ilfreddy
closed
2 months ago
1
operator bugfix
#490
gitpeterwind
closed
3 months ago
0
Use components
#489
gitpeterwind
opened
3 months ago
0
Surface forces
#488
moritzgubler
closed
1 day ago
17
Failing response SCF test
#487
stigrj
opened
6 months ago
6
Option to disable rotation in initial guess
#486
msnik1999
closed
6 months ago
2
PBC
#485
sanshar
opened
6 months ago
2
Fix failing macos ci pipeline
#484
stigrj
closed
6 months ago
0
bug fix dft energy printouts
#483
gitpeterwind
closed
6 months ago
3
Missing } in input file not detected
#482
lratcliff
opened
7 months ago
0
Core hole calculations with MOM / IMOM
#481
msnik1999
opened
7 months ago
6
Remove dead link to old slack channel
#480
Gabrielgerez
closed
6 months ago
3
Only validate cavity when doing PCM
#479
robertodr
closed
9 months ago
1
Prepare MRChem-v1.1.4
#478
stigrj
closed
10 months ago
0
Bugfix: magnetic properties
#477
stigrj
closed
10 months ago
0
Lack of radii in Mantina set should raise a warning, not an error
#476
Gabrielgerez
closed
9 months ago
2
Node based DFT
#475
gitpeterwind
closed
9 months ago
1
Numerical problems with relativistic zora calculations
#474
moritzgubler
opened
1 year ago
7
Convert default radii to bohr when input units are not angstrom
#473
robertodr
closed
1 year ago
1
Libxc interface?
#472
susilehtola
opened
1 year ago
1
Linear response with solvent
#471
robertodr
closed
1 year ago
2
Linear response with solvent
#470
robertodr
closed
1 year ago
1
Render programmers' manual in docs
#469
robertodr
opened
1 year ago
2
Update betzy_example.job
#468
gitpeterwind
closed
1 year ago
1
Molecules in high pressure environments
#467
hugoastrom
opened
1 year ago
1
Fix incoming build error in rtd
#466
Gabrielgerez
closed
1 year ago
2
Refactor the Permittivity function
#465
Gabrielgerez
closed
1 year ago
4
add readthedocs.yml, same as for MRCPP
#464
Gabrielgerez
closed
1 year ago
1
Radii fix
#463
Gabrielgerez
closed
1 year ago
10
Running solvent in MPI doesn't change the update, and cant converge
#462
Gabrielgerez
opened
1 year ago
2
bug in disjoin and adjoin when spin is not paired
#461
gitpeterwind
closed
1 year ago
1
Inconsistent results MPI
#460
moritzgubler
closed
1 year ago
10
Remove :math: rendering in validator docstring, fixes #457
#459
stigrj
closed
1 year ago
1
cavity function used directly instead of projected first
#458
gitpeterwind
closed
1 year ago
13
HF_molecular_gradient_LDA test fails in Fedora rawhide
#457
susilehtola
closed
1 year ago
6
Linear response with solvent
#456
robertodr
closed
1 year ago
1
Core hole calculations
#455
lratcliff
opened
1 year ago
0
Fix mpi error on SAD_GTO guess, closes #452
#454
stigrj
closed
1 year ago
1
Finite nucleus, take 2
#453
stigrj
closed
1 year ago
2
SAD_GTO guess with MPI
#452
stigrj
closed
1 year ago
0
Feature/relax
#451
moritzgubler
closed
9 months ago
34
Add poisson-boltzmann to the SCRF
#450
Gabrielgerez
closed
9 months ago
1
Volumetric cube data from HDF5 binary file
#449
robertodr
opened
1 year ago
0
mrchem 1.1.x do not install libraries any more
#448
susilehtola
opened
1 year ago
2
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